8TXE
 
 | | Crystal structure of KRAS G12D in complex with GDP and compound 5 | | Descriptor: | (6M)-6-(6-chloro-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}quinazolin-7-yl)-4-methyl-5-(trifluoromethyl)pyridin-2-amine, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Chen, P, Irimia, A, Yang, Z. | | Deposit date: | 2023-08-23 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure-Based Design and Synthesis of Potent and Selective KRAS G12D Inhibitors.
Acs Med.Chem.Lett., 14, 2023
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4YCT
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4YD3
 | | Endothiapepsin in complex with fragment 224 | | Descriptor: | 2-(1H-indol-3-yl)-N-[(1-methyl-1H-pyrrol-2-yl)methyl]ethanamine, ACETATE ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Stieler, M, Heine, A, Klebe, G. | | Deposit date: | 2015-02-20 | | Release date: | 2016-03-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.248 Å) | | Cite: | Crystallographic Fragment Screening of an Entire Library
To Be Published
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5VUA
 | | Pim1 Kinase in complex with a benzofuranone inhibitor | | Descriptor: | (2Z)-6-methoxy-7-(piperazin-1-ylmethyl)-2-(1H-pyrrolo[2,3-c]pyridin-3-ylmethylidene)-1-benzofuran-3-one, GLYCEROL, PHOSPHATE ION, ... | | Authors: | Parker, L.J. | | Deposit date: | 2017-05-18 | | Release date: | 2017-12-13 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Theoretical Analysis of Activity Cliffs among Benzofuranone-Class Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular Mechanics Poisson-Boltzmann Surface Area (FMO+MM-PBSA) Approach
J Chem Inf Model, 57, 2017
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5C6C
 | | PKG II's Amino Terminal Cyclic Nucleotide Binding Domain (CNB-A) in a complex with cAMP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, CADMIUM ION, ... | | Authors: | Campbell, J.C, Reger, A.S, Huang, G.Y, Sankaran, B, Kim, J.J, Kim, C.W. | | Deposit date: | 2015-06-22 | | Release date: | 2016-01-20 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structural Basis of Cyclic Nucleotide Selectivity in cGMP-dependent Protein Kinase II.
J.Biol.Chem., 291, 2016
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6RSI
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4YO4
 | | Crystal Structure of DAPK1 catalytic domain in complex with the hinge binding fragment phthalazine | | Descriptor: | ACETATE ION, CHLORIDE ION, Death-associated protein kinase 1, ... | | Authors: | Grum-Tokars, V.L, Roy, S.M, Minasov, G, Anderson, W.F, Watterson, D.M. | | Deposit date: | 2015-03-11 | | Release date: | 2015-05-06 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Crystal Structure of DAPK1 catalytic domain in complex with hinge binding fragments
To Be Published
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4YOA
 | | Crsystal structure HIV-1 Protease MDR769 L33F Complexed with darunavir | | Descriptor: | (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL(1S,2R)-3-[[(4-AMINOPHENYL)SULFONYL](ISOBUTYL)AMINO]-1-BENZYL-2-HYDROXYPROPYLCARBAMATE, HIV-1 Protease | | Authors: | Kuiper, B.D, Keusch, B, Dewdney, T.G, Chordia, P, Brunzelle, J.S, Ross, K, Kovari, I.A, MacArthur, R, Salimnia, H, Kovari, L.C. | | Deposit date: | 2015-03-11 | | Release date: | 2015-07-08 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.697 Å) | | Cite: | The L33F darunavir resistance mutation acts as a molecular anchor reducing the flexibility of the HIV-1 protease 30s and 80s loops.
Biochem Biophys Rep, 2, 2015
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4YFR
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8F9H
 | | H64A swMb-MeNO adduct | | Descriptor: | Myoglobin, NITROSOMETHANE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Herrera, V.E, Thomas, L.M. | | Deposit date: | 2022-11-23 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Insights into Nitrosoalkane Binding to Myoglobin Provided by Crystallography of Wild-Type and Distal Pocket Mutant Derivatives.
Biochemistry, 62, 2023
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6RT9
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8F9I
 | | H64A swMb-EtNO adduct | | Descriptor: | Myoglobin, NITROSOETHANE, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Herrera, V.E, Thomas, L.N. | | Deposit date: | 2022-11-23 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Insights into Nitrosoalkane Binding to Myoglobin Provided by Crystallography of Wild-Type and Distal Pocket Mutant Derivatives.
Biochemistry, 62, 2023
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6B74
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8F9N
 | | H64A swMb-iPrNO adduct | | Descriptor: | 2-nitrosopropane, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Herrera, V.E, Thomas, L.M. | | Deposit date: | 2022-11-24 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Insights into Nitrosoalkane Binding to Myoglobin Provided by Crystallography of Wild-Type and Distal Pocket Mutant Derivatives.
Biochemistry, 62, 2023
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6B82
 | | Zebra Fish CYP-450 17A1 Mutant Abiraterone Complex | | Descriptor: | ACETATE ION, Abiraterone, CHLORIDE ION, ... | | Authors: | Pallan, P.S, Egli, M. | | Deposit date: | 2017-10-05 | | Release date: | 2017-12-13 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (3.03 Å) | | Cite: | Inherent steroid 17 alpha ,20-lyase activity in defunct cytochrome P450 17A enzymes.
J. Biol. Chem., 293, 2018
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6RVE
 | | Co-substituted beta-Keggin bound to Proteinase K solved by MR | | Descriptor: | Co-substituted beta-Keggin, Proteinase K, SULFATE ION, ... | | Authors: | Breibeck, J, Bijelic, A, Rompel, A. | | Deposit date: | 2019-05-31 | | Release date: | 2019-09-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Transition metal-substituted Keggin polyoxotungstates enabling covalent attachment to proteinase K upon co-crystallization.
Chem.Commun.(Camb.), 55, 2019
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8F9J
 | | H64A swMb-PrNO adduct | | Descriptor: | 1-nitrosopropane, Myoglobin, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Herrera, V.E, Thomas, L.M. | | Deposit date: | 2022-11-23 | | Release date: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Insights into Nitrosoalkane Binding to Myoglobin Provided by Crystallography of Wild-Type and Distal Pocket Mutant Derivatives.
Biochemistry, 62, 2023
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4YIA
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4QX5
 | | Neutron diffraction reveals hydrogen bonds critical for cGMP-selective activation: Insights for PKG agonist design | | Descriptor: | ADENOSINE-3',5'-CYCLIC-MONOPHOSPHATE, IODIDE ION, cGMP-dependent protein kinase 1 | | Authors: | Huang, G.Y, Gerlits, O.O, Blakeley, M.P, Sankaran, B, Kovalevsky, A.Y, Kim, C. | | Deposit date: | 2014-07-18 | | Release date: | 2014-11-12 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.318 Å) | | Cite: | Neutron Diffraction Reveals Hydrogen Bonds Critical for cGMP-Selective Activation: Insights for cGMP-Dependent Protein Kinase Agonist Design.
Biochemistry, 53, 2014
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6B80
 | | Crystal structure of myotoxin II from Bothrops moojeni complexed to myristic acid | | Descriptor: | 2-{2-[2-(2-{2-[2-(2-ETHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, Basic phospholipase A2 homolog 2, MYRISTIC ACID, ... | | Authors: | Salvador, G.H.M, dos Santos, J.I, Fontes, M.R.M. | | Deposit date: | 2017-10-05 | | Release date: | 2018-10-03 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.949 Å) | | Cite: | Structural evidence for a fatty acid-independent myotoxic mechanism for a phospholipase A2-like toxin.
Biochim Biophys Acta Proteins Proteom, 1866, 2018
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6RTA
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8FMI
 | | Crystal structure of human KRAS at 1.12 A | | Descriptor: | GUANOSINE-5'-DIPHOSPHATE, Isoform 2B of GTPase KRas, MAGNESIUM ION | | Authors: | Brenner, R, Landgraf, A, Gonzalez-Gutierrez, G, Bum-Erdene, K, Meroueh, S.O. | | Deposit date: | 2022-12-23 | | Release date: | 2023-11-29 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Crystal Packing Reveals a Potential Autoinhibited KRAS Dimer Interface and a Strategy for Small-Molecule Inhibition of RAS Signaling.
Biochemistry, 62, 2023
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4YKM
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4RCD
 | | Crystal structure of BACE1 in complex with a 2-aminooxazoline 4-azaxanthene inhibitor | | Descriptor: | (5S)-7-(2-fluoropyridin-3-yl)-3-[(3-methyloxetan-3-yl)ethynyl]spiro[chromeno[2,3-b]pyridine-5,4'-[1,3]oxazol]-2'-amine, Beta-secretase 1, GLYCEROL, ... | | Authors: | Whittington, D.A, Long, A.M. | | Deposit date: | 2014-09-15 | | Release date: | 2015-01-21 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Inhibitors of beta-Site Amyloid Precursor Protein Cleaving Enzyme (BACE1): Identification of (S)-7-(2-Fluoropyridin-3-yl)-3-((3-methyloxetan-3-yl)ethynyl)-5'H-spiro[chromeno[2,3-b]pyridine-5,4'-oxazol]-2'-amine (AMG-8718).
J.Med.Chem., 57, 2014
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8FMK
 | | Crystal structure of human KRAS with extended switch I loop | | Descriptor: | CHLORIDE ION, GTPase KRas, GUANOSINE-5'-DIPHOSPHATE, ... | | Authors: | Brenner, R, Landgraf, A, Gonzalez-Gutierrez, G, Bum-Erdene, K, Meroueh, S.O. | | Deposit date: | 2022-12-23 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Crystal Packing Reveals a Potential Autoinhibited KRAS Dimer Interface and a Strategy for Small-Molecule Inhibition of RAS Signaling.
Biochemistry, 62, 2023
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